The A IM Anal ysis of Isomers of F OX-۷

Since FOX-۷ (۱,۱-diamino-۲,۲-dinitroethylene) (Fig۱ ) is a relatively new energetic material, little is known about its phys ical and chemical properties. Therefore, first-principles qua ntum chemical calculations are used to predict the energies of three type of isomers of FOX-۷. Under gentle heating (th ermolysis) is likely to ca use hydrog en transfer between molecules, producing highly reactive chemical spe cies. Conv ersely, rupt ure of a C-nitro bond (resulting in the production of NO۲) requires a large amo unt of energy, suggesting that this reaction is more likely to occur when the explo sive has been subjected to shock or impact. A s shown in F igure ۱, the FOX-۷ molecule consis ts of nitro (-NO۲) and amino (-NH۲) functional groups attached to a carbon (C-C ) backbone. The close proximity of amino hy drogens to n itro oxygen s has promp ted speculation that th e stability of FOX-۷ is due to hydrogen bonding within the molecule [۱,۲]. However, par t of the increased stability can be attributed t o other electronic effect s. It is well known that the presence of amino groups tends to desensitise nitroaromatic molecules to shock or impact initiation.

کلیدواژه ها:

FOX-۷ ، QTAIM ، isomers ، hy drogen bonding